butyl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate

C11H16F3NO3 — CID 597113

IUPACbutyl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate
SMILESCCCCOC(=O)C1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C11H16F3NO3/c1-2-3-7-18-9(16)8-5-4-6-15(8)10(17)11(12,13)14/h8H,2-7H2,1H3
InChIKeyBSVKMGHOOYHLQO-UHFFFAOYSA-N
MW267.25 g/mol
LogP1.88
Rot. Bonds4

About butyl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate

butyl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate (PubChem CID 597113) has the molecular formula C11H16F3NO3 and a molecular weight of 267.25 g/mol. Its IUPAC name is butyl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebutyl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate
PubChem CID597113
Molecular FormulaC11H16F3NO3
Molecular Weight267.25 g/mol
Exact Mass267.11
IUPAC Namebutyl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate
SMILESCCCCOC(=O)C1CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C11H16F3NO3/c1-2-3-7-18-9(16)8-5-4-6-15(8)10(17)11(12,13)14/h8H,2-7H2,1H3
InChIKeyBSVKMGHOOYHLQO-UHFFFAOYSA-N
XLogP1.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-Boc-4,4-difluoro-L-proline methyl ester
CID 11129200
Ethyl (S)-(-)-1-Ethyl-2-pyrrolidinecarboxylate
CID 10942897
Boc-DL-Proline ethyl ester
CID 12195585
Ethyl (R)-(+)-1-Ethyl-2-pyrrolidinecarboxylate
CID 44630281
(S)-Ethyl 1-acetylpyrrolidine-2-carboxylate
CID 969011
Methyl (S)-1-(ethoxycarbonyl)pyrrolidine-2-carboxylate
CID 11084871
Proline, trifluoroacetyl-isopropyl ester
CID 529799
Methyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
CID 15283061
Methyl 1-acetylpyrrolidine-2-carboxylate
CID 550999
1,2-Dimethyl pyrrolidine-1,2-dicarboxylate
CID 13757329
(2S,4R)-1-tert-Butyl 2-methyl 4-fluoropyrrolidine-1,2-dicarboxylate
CID 11806976
1-Tert-butyl 2-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 53401926

Frequently Asked Questions

What is the IUPAC name of butyl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate?
The IUPAC name of butyl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate (CID 597113) is butyl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for butyl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate?
The canonical SMILES for butyl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate is CCCCOC(=O)C1CCCN1C(=O)C(F)(F)F.
What is the InChIKey of butyl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate?
The InChIKey is BSVKMGHOOYHLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NO3/c1-2-3-7-18-9(16)8-5-4-6-15(8)10(17)11(12,13)14/h8H,2-7H2,1H3.
What are the key properties of butyl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate?
butyl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate has a molecular weight of 267.25 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 597113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).